dft geopt problem


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Forum Vet
12:21:51 PM PDT - Fri, Apr 13th 2012
I used the exact same input as you posted. All I did is change 

   geometry

to

  geometry noautoz noautosym

(I see I typed symmetry instead of geometry below).

and I added "tight" to the driver input block.

The geometry documentation has been updated to reflect the noautosym keyword.

Bert


Quote:Richard Apr 13th 1:20 pm
Bert,

Could you post the complete input that worked, I can't find 'noautosym' in the manual

Thanks

Richard



Quote:Bert Apr 12th 8:11 pm
Seems there is a tug of war going on with the internal coordinates. I got the calculation to converge using:


symmetry noautosym noautoz

driver
tight

maxiter 100
end

The latter forces the use of cartesians. Still takes a while to converge, but it does.

Bert